Optimization of Molecular Modeling and Spectroscopic Studies of 2-Acetoxybenzoic Acid with 2-Hydroxypropane-1,2,3-Tricarboxylic Acid Crystal

Abstract

Background and Objective: The commonly used drug of 2-acetoxybenzoic acid is used for the treatment of pain and fever due to various causes. The effect of drug may be increased if two compounds are taken together. Few studies have been encountered on investigation of drug-drug combination crystal. In this regard, the present research was carried out to perform the investigation of 2-acetoxybenzoic acid with 2-hydroxypropane-1,2,3-tricarboxylic acid crystal by theoretical and experimental methods. Materials and Methods: 2-acetoxybenzoic acid, 2-hydroxypropane-1,2,3-tricarboxylic acid, distilled water and ethanol are the raw materials used in the crystallization. The crystals were obtained by slow evaporation method at room temperature. Results: The grown crystal was characterized by powder XRD, FT-IR, Laser Raman, UV-Visible spectroscopy techniques and SEM with EDX analyzes. Conclusion: The computational study gives the optimized molecular structure with minimizing energy. Also, the crystal density was determined by the flotation method. The crystalline nature and average crystallite size has been performed using PXRD. The different functional groups present in the crystal were analyzed using IR and Raman spectroscopic techniques. The optical band gap was determined as 5.1 eV. The elemental composition was confirmed from the EDX study.